1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one

C24H28FN5O — CID 125019771

IUPAC1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
SMILESCN(CCCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C24H28FN5O/c1-29(20-7-3-2-4-8-20)15-6-10-23(31)30-16-5-9-21(30)24-26-22(27-28-24)17-18-11-13-19(25)14-12-18/h2-4,7-8,11-14,21H,5-6,9-10,15-17H2,1H3,(H,26,27,28)/t21-/m1/s1
InChIKeyXYFWRQCNLDMFLJ-OAQYLSRUSA-N
MW421.52 g/mol
LogP4.11
Rot. Bonds8

About 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one

1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one (PubChem CID 125019771) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
PubChem CID125019771
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
SMILESCN(CCCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C24H28FN5O/c1-29(20-7-3-2-4-8-20)15-6-10-23(31)30-16-5-9-21(30)24-26-22(27-28-24)17-18-11-13-19(25)14-12-18/h2-4,7-8,11-14,21H,5-6,9-10,15-17H2,1H3,(H,26,27,28)/t21-/m1/s1
InChIKeyXYFWRQCNLDMFLJ-OAQYLSRUSA-N
XLogP4.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
CID 110152885
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-1-one
CID 129456345
6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 124989338
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 125021773
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 91653832
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458526
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458527
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?
The IUPAC name of 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one (CID 125019771) is 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one is CN(CCCC(=O)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?
The InChIKey is XYFWRQCNLDMFLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-29(20-7-3-2-4-8-20)15-6-10-23(31)30-16-5-9-21(30)24-26-22(27-28-24)17-18-11-13-19(25)14-12-18/h2-4,7-8,11-14,21H,5-6,9-10,15-17H2,1H3,(H,26,27,28)/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one has a molecular weight of 421.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one is sourced from PubChem (CID 125019771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).